(1R,3S,5R)-2-[2-[3-acetyl-6-chloro-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C31H32BrClN8O3 — CID 142420435

About (1R,3S,5R)-2-[2-[3-acetyl-6-chloro-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-6-chloro-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 142420435) has the molecular formula C31H32BrClN8O3 and a molecular weight of 680.01 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-6-chloro-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5R)-2-[2-[3-acetyl-6-chloro-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 142420435
• Molecular Formula: C31H32BrClN8O3
• Molecular Weight: 680.01 g/mol
• Exact Mass: 678.15
• IUPAC Name: (1R,3S,5R)-2-[2-[3-acetyl-6-chloro-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3CN(C)C)C[C@@]3(C)C[C@@H]23)c2cc(Cl)c(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C31H32BrClN8O3/c1-16(42)28-21-8-20(19-12-34-17(2)35-13-19)22(33)9-23(21)40(38-28)15-27(43)41-24(10-31(3)11-25(31)41)30(44)37-29-18(14-39(4)5)6-7-26(32)36-29/h6-9,12-13,24-25H,10-11,14-15H2,1-5H3,(H,36,37,44)/t24-,25+,31-/m0/s1
• InChIKey: BZVTXAGXOFPFKZ-NTWBYJAHSA-N
• XLogP: 4.90
• TPSA: 126.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.01
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-6-chloro-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-6-chloro-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 142420435) is (1R,3S,5R)-2-[2-[3-acetyl-6-chloro-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-6-chloro-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-6-chloro-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3CN(C)C)C[C@@]3(C)C[C@@H]23)c2cc(Cl)c(-c3cnc(C)nc3)cc12.

What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-6-chloro-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is BZVTXAGXOFPFKZ-NTWBYJAHSA-N. The full InChI is InChI=1S/C31H32BrClN8O3/c1-16(42)28-21-8-20(19-12-34-17(2)35-13-19)22(33)9-23(21)40(38-28)15-27(43)41-24(10-31(3)11-25(31)41)30(44)37-29-18(14-39(4)5)6-7-26(32)36-29/h6-9,12-13,24-25H,10-11,14-15H2,1-5H3,(H,36,37,44)/t24-,25+,31-/m0/s1.

What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-6-chloro-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(1R,3S,5R)-2-[2-[3-acetyl-6-chloro-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 680.01 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R)-2-[2-[3-acetyl-6-chloro-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 142420435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).